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Compound Detail

CHEMBL3235782

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COc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235782
Phase Preclinical
Structure Type MOL
InChI Key DDXWWZOKTZJCNK-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.30
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO7
MW 401.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.3 5.3 4980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4980.0 nM 5.3 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 24675179

Literature References

PubMed DOI Target Context # Activities
24675179 10.1016/j.ejmech.2014.03.015 Acetylcholinesterase 1
24675179 10.1016/j.ejmech.2014.03.015 Cholinesterase 1

Data from ChEMBL 36 via Core Engine